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NCID-ZINC05437431

MMsINC code: MMs02462012

Type: Tautomer
Formula: C₃₁H₂₈N₄

SMILES:

n1c2c(cccc2)c(NCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2

InChI:

InChI=1/C31H28N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2-9,12-19H,1,10-11,20-21H2,(H,32,34)(H,33,35)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 456.593 g/mol	logS: -8.24789	SlogP: 7.7837	Reactive groups: 0

Topological Properties
Globularity: 0.0355161	Sterimol/B1: 2.47474	Sterimol/B2: 3.16497	Sterimol/B3: 3.64335
Sterimol/B4: 9.69536	Sterimol/L: 19.4277

Surface and Volume Properties
Accessible surface: 791.38	Positive charged surface: 474.048	Negative charged surface: 302.294	Volume: 463.25
Hydrophobic surface: 704.571	Hydrophilic surface: 86.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02462011
NCID-ZINC05437431