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MMsINC code: MMs01154395

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C23H26N4O/c1-3-25-12-14-26(15-13-25)23(28)22-17-21(19-9-5-4-6-10-19)24-27(22)20-11-7-8-18(2)16-20/h4-11,16-17H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9919 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.9505	SlogP: 2.20832	Reactive groups: 0

Topological Properties
Globularity: 0.145833	Sterimol/B1: 2.05886	Sterimol/B2: 4.26241	Sterimol/B3: 7.15718
Sterimol/B4: 7.94738	Sterimol/L: 17.1117

Surface and Volume Properties
Accessible surface: 656.004	Positive charged surface: 433.428	Negative charged surface: 222.575	Volume: 391.25
Hydrophobic surface: 569.674	Hydrophilic surface: 86.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

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Parent related molecule:

MMs01154394
COMGENEX-ZINC04711749