MMsINC Database Search


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MMsINC code: MMs02253960

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N)C(C(C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C17H19NO/c1-12-8-6-7-11-15(12)16(17(18)19)13(2)14-9-4-3-5-10-14/h3-11,13,16H,1-2H3,(H2,18,19)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4849 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.39154	SlogP: 3.36762	Reactive groups: 0

Topological Properties
Globularity: 0.487017	Sterimol/B1: 2.12483	Sterimol/B2: 4.1235	Sterimol/B3: 5.94365
Sterimol/B4: 6.48108	Sterimol/L: 11.5431

Surface and Volume Properties
Accessible surface: 472.871	Positive charged surface: 292.805	Negative charged surface: 180.066	Volume: 267.75
Hydrophobic surface: 371.576	Hydrophilic surface: 101.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.