MMsINC Database Search


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MMsINC code: MMs02319553

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C(c1ccccc1)c1ccccc1)CCN

InChI:

InChI=1/C15H17NO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.514 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.96034	SlogP: 2.8468	Reactive groups: 0

Topological Properties
Globularity: 0.284815	Sterimol/B1: 2.21545	Sterimol/B2: 3.44742	Sterimol/B3: 4.17796
Sterimol/B4: 9.26346	Sterimol/L: 11.163

Surface and Volume Properties
Accessible surface: 481.902	Positive charged surface: 312.674	Negative charged surface: 169.228	Volume: 245.5
Hydrophobic surface: 417.581	Hydrophilic surface: 64.321

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

MMs02319554
NCID-ZINC01686699