MMsINC Database Search


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MMsINC code: MMs03353604

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(Cc1ccc(cc1)-c1ccccc1CN)C

InChI:

InChI=1/C15H17NO/c1-17-11-12-6-8-13(9-7-12)15-5-3-2-4-14(15)10-16/h2-9H,10-11,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5195 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.59238	SlogP: 3.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0726272	Sterimol/B1: 2.82879	Sterimol/B2: 3.81467	Sterimol/B3: 3.93846
Sterimol/B4: 4.71795	Sterimol/L: 15.0042

Surface and Volume Properties
Accessible surface: 472.906	Positive charged surface: 346.649	Negative charged surface: 123.833	Volume: 242.75
Hydrophobic surface: 392.379	Hydrophilic surface: 80.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03353605
PUBCHEM-ZINC05701681