MMsINC Database Search


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MMsINC code: MMs01084772

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(Cc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO/c1-13-8-10-16(11-9-13)17(19)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0807 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.16151	SlogP: 3.35599	Reactive groups: 0

Topological Properties
Globularity: 0.113946	Sterimol/B1: 3.1225	Sterimol/B2: 4.08828	Sterimol/B3: 4.66838
Sterimol/B4: 6.15025	Sterimol/L: 14.0064

Surface and Volume Properties
Accessible surface: 518.956	Positive charged surface: 301.355	Negative charged surface: 217.602	Volume: 273.375
Hydrophobic surface: 466.809	Hydrophilic surface: 52.147

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.