MMsINC Database Search


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MMsINC code: MMs02650406

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(CC)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H19NO/c1-3-13(2)18-17(19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7442 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.81358	SlogP: 3.8819	Reactive groups: 0

Topological Properties
Globularity: 0.0442383	Sterimol/B1: 2.26021	Sterimol/B2: 2.53041	Sterimol/B3: 5.20674
Sterimol/B4: 5.73717	Sterimol/L: 16.5311

Surface and Volume Properties
Accessible surface: 520.589	Positive charged surface: 292.699	Negative charged surface: 216.211	Volume: 270.625
Hydrophobic surface: 447.771	Hydrophilic surface: 72.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.