MMsINC Database Search


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MMsINC code: MMs01156701

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N(CCC(=O)NCCc1ccccc1)C1CC1)c1ncc(nc1)C

InChI:

InChI=1/C20H24N4O2/c1-15-13-23-18(14-22-15)20(26)24(17-7-8-17)12-10-19(25)21-11-9-16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.252 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -1.81129	SlogP: 2.13859	Reactive groups: 0

Topological Properties
Globularity: 0.0358694	Sterimol/B1: 2.12832	Sterimol/B2: 3.09272	Sterimol/B3: 3.39201
Sterimol/B4: 10.2448	Sterimol/L: 17.5847

Surface and Volume Properties
Accessible surface: 655.283	Positive charged surface: 445.978	Negative charged surface: 209.305	Volume: 352.125
Hydrophobic surface: 534.791	Hydrophilic surface: 120.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.