MMsINC Database Search


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MMsINC code: MMs00737403

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC=C)c1ccccc1CNc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7385 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.96977	SlogP: 4.43832	Reactive groups: 0

Topological Properties
Globularity: 0.121326	Sterimol/B1: 2.38837	Sterimol/B2: 5.95222	Sterimol/B3: 5.97726
Sterimol/B4: 6.25731	Sterimol/L: 14.1447

Surface and Volume Properties
Accessible surface: 539.247	Positive charged surface: 323.476	Negative charged surface: 215.771	Volume: 276.25
Hydrophobic surface: 463.049	Hydrophilic surface: 76.198

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.