MMsINC Database Search


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MMsINC code: MMs00498679

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(Cc2cc3c4CCCCc4[nH]c3cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H18N2O2/c24-20-15-6-1-2-7-16(15)21(25)23(20)12-13-9-10-19-17(11-13)14-5-3-4-8-18(14)22-19/h1-2,6-7,9-11,22H,3-5,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6239 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.08134	SlogP: 4.10924	Reactive groups: 0

Topological Properties
Globularity: 0.0924035	Sterimol/B1: 2.42073	Sterimol/B2: 2.73992	Sterimol/B3: 5.21124
Sterimol/B4: 7.30666	Sterimol/L: 16.3026

Surface and Volume Properties
Accessible surface: 580.046	Positive charged surface: 366.16	Negative charged surface: 207.397	Volume: 318.25
Hydrophobic surface: 474.182	Hydrophilic surface: 105.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.