MMsINC Database Search


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MMsINC code: MMs03240726

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O1CCC(c2c1cccc2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H19NO/c1-18(2)14-9-7-13(8-10-14)15-11-12-19-17-6-4-3-5-16(15)17/h3-10,15H,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9765 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.39077	SlogP: 3.667	Reactive groups: 0

Topological Properties
Globularity: 0.128288	Sterimol/B1: 2.93228	Sterimol/B2: 4.49364	Sterimol/B3: 4.51351
Sterimol/B4: 5.00191	Sterimol/L: 14.0826

Surface and Volume Properties
Accessible surface: 493.968	Positive charged surface: 366.827	Negative charged surface: 127.141	Volume: 268.125
Hydrophobic surface: 483.988	Hydrophilic surface: 9.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.