MMsINC Database Search


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MMsINC code: MMs00627473

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(NCCC=1CCCCC=1)Cc1ccc(cc1)C

InChI:

InChI=1/C17H23NO/c1-14-7-9-16(10-8-14)13-17(19)18-12-11-15-5-3-2-4-6-15/h5,7-10H,2-4,6,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7068 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.03375	SlogP: 3.54419	Reactive groups: 0

Topological Properties
Globularity: 0.0642721	Sterimol/B1: 2.40403	Sterimol/B2: 3.12308	Sterimol/B3: 4.31948
Sterimol/B4: 5.40826	Sterimol/L: 17.9591

Surface and Volume Properties
Accessible surface: 555.006	Positive charged surface: 391.041	Negative charged surface: 163.965	Volume: 280.25
Hydrophobic surface: 499.591	Hydrophilic surface: 55.415

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