MMsINC Database Search


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MMsINC code: MMs00852488

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H22N2O/c1-14-10-15(2)12-18(11-14)20(23)21-8-9-22-16(3)13-17-6-4-5-7-19(17)22/h4-7,10-13H,8-9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1449 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.77049	SlogP: 4.26296	Reactive groups: 0

Topological Properties
Globularity: 0.0991307	Sterimol/B1: 2.13074	Sterimol/B2: 4.5209	Sterimol/B3: 5.73975
Sterimol/B4: 6.73427	Sterimol/L: 17.4151

Surface and Volume Properties
Accessible surface: 602.101	Positive charged surface: 360.452	Negative charged surface: 236.466	Volume: 322.875
Hydrophobic surface: 556.111	Hydrophilic surface: 45.99

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.