MMsINC Database Search


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MMsINC code: MMs01061980

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O(CCCNC(=O)NCc1n(ccc1)Cc1ccccc1)CC

InChI:

InChI=1/C18H25N3O2/c1-2-23-13-7-11-19-18(22)20-14-17-10-6-12-21(17)15-16-8-4-3-5-9-16/h3-6,8-10,12H,2,7,11,13-15H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.85733 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.3019	SlogP: 3.295	Reactive groups: 1

Topological Properties
Globularity: 0.0484538	Sterimol/B1: 3.12125	Sterimol/B2: 4.30257	Sterimol/B3: 5.10846
Sterimol/B4: 5.49614	Sterimol/L: 18.2549

Surface and Volume Properties
Accessible surface: 603.537	Positive charged surface: 416.165	Negative charged surface: 187.372	Volume: 328.875
Hydrophobic surface: 487.742	Hydrophilic surface: 115.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.