MMsINC Database Search


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MMsINC code: MMs00502229

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC(\C=C\c1ccc(N(C)C)cc1)(C)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-18(20,16-7-5-4-6-8-16)14-13-15-9-11-17(12-10-15)19(2)3/h4-14,20H,1-3H3/b14-13+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6706 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.68424	SlogP: 3.985	Reactive groups: 0

Topological Properties
Globularity: 0.0753949	Sterimol/B1: 2.04699	Sterimol/B2: 2.76467	Sterimol/B3: 5.41235
Sterimol/B4: 6.11637	Sterimol/L: 16.4198

Surface and Volume Properties
Accessible surface: 549.622	Positive charged surface: 363.459	Negative charged surface: 186.163	Volume: 289.375
Hydrophobic surface: 500.668	Hydrophilic surface: 48.954

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.