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MMsINC code: MMs00776808

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC(CCc1ccccc1)C

InChI:

InChI=1/C20H26N4O2/c1-16(7-8-17-5-3-2-4-6-17)22-19-15-18(9-10-20(19)24(25)26)23-13-11-21-12-14-23/h2-6,9-10,15-16,21-22H,7-8,11-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.339 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.17311	SlogP: 3.43757	Reactive groups: 0

Topological Properties
Globularity: 0.0825014	Sterimol/B1: 2.00509	Sterimol/B2: 5.3188	Sterimol/B3: 6.0988
Sterimol/B4: 6.10364	Sterimol/L: 18.1314

Surface and Volume Properties
Accessible surface: 639.663	Positive charged surface: 412.934	Negative charged surface: 226.729	Volume: 352.875
Hydrophobic surface: 500.304	Hydrophilic surface: 139.359

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

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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Ions/Tautomers related molecules

MMs00776809
CHEMBRIDGE-ZINC04687362