MMsINC Database Search


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MMsINC code: MMs00726965

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C18H21N3O2/c1-3-4-8-17(22)20-15-11-9-14(10-12-15)18(23)21-16-7-5-6-13(2)19-16/h5-7,9-12H,3-4,8H2,1-2H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1391 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.16304	SlogP: 3.77102	Reactive groups: 0

Topological Properties
Globularity: 0.0109622	Sterimol/B1: 2.5567	Sterimol/B2: 3.29765	Sterimol/B3: 3.457
Sterimol/B4: 6.29818	Sterimol/L: 20.7935

Surface and Volume Properties
Accessible surface: 614.041	Positive charged surface: 401.477	Negative charged surface: 212.564	Volume: 311.875
Hydrophobic surface: 495.871	Hydrophilic surface: 118.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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.