MMsINC Database Search


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MMsINC code: MMs01059926

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCc1cc(ccc1)C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-5-23-16(4)15(3)19-12-18(9-10-20(19)23)21(24)22-13-17-8-6-7-14(2)11-17/h6-12H,5,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7753 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.75781	SlogP: 5.04926	Reactive groups: 0

Topological Properties
Globularity: 0.0549158	Sterimol/B1: 2.52236	Sterimol/B2: 3.24171	Sterimol/B3: 5.15302
Sterimol/B4: 7.69698	Sterimol/L: 17.4997

Surface and Volume Properties
Accessible surface: 628.497	Positive charged surface: 384.46	Negative charged surface: 238.068	Volume: 343.125
Hydrophobic surface: 552.463	Hydrophilic surface: 76.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.