MMsINC Database Search


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MMsINC code: MMs02553188

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C)c1ccc(cc1)C(N)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO/c1-11-3-5-12(6-4-11)15(16)13-7-9-14(17-2)10-8-13/h3-10,15H,16H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8123 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.342	SlogP: 3.14722	Reactive groups: 0

Topological Properties
Globularity: 0.159181	Sterimol/B1: 2.47444	Sterimol/B2: 3.37957	Sterimol/B3: 4.53476
Sterimol/B4: 5.9365	Sterimol/L: 14.5956

Surface and Volume Properties
Accessible surface: 472.799	Positive charged surface: 306.997	Negative charged surface: 165.802	Volume: 240.5
Hydrophobic surface: 412.298	Hydrophilic surface: 60.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.