MMsINC Database Search


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MMsINC code: MMs03265665

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NC(C)C

InChI:

InChI=1/C18H18N2O2/c1-10(2)20-14-9-8-13(19-3)15-16(14)18(22)12-7-5-4-6-11(12)17(15)21/h4-10,19-20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0924 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.13234	SlogP: 3.324	Reactive groups: 0

Topological Properties
Globularity: 0.0446562	Sterimol/B1: 2.09335	Sterimol/B2: 4.52969	Sterimol/B3: 4.91326
Sterimol/B4: 7.60946	Sterimol/L: 14.2276

Surface and Volume Properties
Accessible surface: 524.962	Positive charged surface: 356.922	Negative charged surface: 168.039	Volume: 286.125
Hydrophobic surface: 415.286	Hydrophilic surface: 109.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.