MMsINC Database Search


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MMsINC code: MMs00705402

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n1c(nc2c(cccc2)c1N(CCCC)CCCC)-c1cccnc1

InChI:

InChI=1/C21H26N4/c1-3-5-14-25(15-6-4-2)21-18-11-7-8-12-19(18)23-20(24-21)17-10-9-13-22-16-17/h7-13,16H,3-6,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0011 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.88901	SlogP: 5.0984	Reactive groups: 0

Topological Properties
Globularity: 0.429507	Sterimol/B1: 2.13098	Sterimol/B2: 2.55694	Sterimol/B3: 8.56499
Sterimol/B4: 9.19661	Sterimol/L: 15.4818

Surface and Volume Properties
Accessible surface: 643.586	Positive charged surface: 456.108	Negative charged surface: 180.198	Volume: 355.625
Hydrophobic surface: 556.381	Hydrophilic surface: 87.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.