MMsINC Database Search


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MMsINC code: MMs02138533

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C1Nc2c(cccc2)C1Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H18N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-10,15H,11H2,1-2H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.277 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.40218	SlogP: 3.03097	Reactive groups: 0

Topological Properties
Globularity: 0.0310965	Sterimol/B1: 2.57516	Sterimol/B2: 2.74243	Sterimol/B3: 3.72021
Sterimol/B4: 5.26689	Sterimol/L: 16.3885

Surface and Volume Properties
Accessible surface: 506.459	Positive charged surface: 353.269	Negative charged surface: 153.19	Volume: 271.625
Hydrophobic surface: 445.823	Hydrophilic surface: 60.636

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.