MMsINC Database Search


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MMsINC code: MMs03453639

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CCC(=O)N1N=C(CC1)c1ccccc1

InChI:

InChI=1/C23H26N4O2/c28-22(26-17-15-25(16-18-26)20-9-5-2-6-10-20)11-12-23(29)27-14-13-21(24-27)19-7-3-1-4-8-19/h1-10H,11-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.956 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -3.69483	SlogP: 2.752	Reactive groups: 0

Topological Properties
Globularity: 0.0288879	Sterimol/B1: 2.80536	Sterimol/B2: 3.28329	Sterimol/B3: 4.3386
Sterimol/B4: 7.4506	Sterimol/L: 22.232

Surface and Volume Properties
Accessible surface: 709.893	Positive charged surface: 476.215	Negative charged surface: 233.678	Volume: 390.125
Hydrophobic surface: 617.642	Hydrophilic surface: 92.251

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.