MMsINC Database Search


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MMsINC code: MMs00114138

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C18H21NO/c1-15(2)18(20)19(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2194 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.60382	SlogP: 4.4042	Reactive groups: 0

Topological Properties
Globularity: 0.114129	Sterimol/B1: 2.18354	Sterimol/B2: 2.91591	Sterimol/B3: 3.73262
Sterimol/B4: 9.86123	Sterimol/L: 13.5523

Surface and Volume Properties
Accessible surface: 510.142	Positive charged surface: 303.044	Negative charged surface: 207.098	Volume: 288.875
Hydrophobic surface: 445.132	Hydrophilic surface: 65.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.