MMsINC Database Search


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MMsINC code: MMs01359399

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(Nc1ccc(cc1C)C)C

InChI:

InChI=1/C21H22N2O/c1-14-8-11-20(15(2)12-14)22-16(3)21(24)23-19-10-9-17-6-4-5-7-18(17)13-19/h4-13,16,22H,1-3H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.317 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -6.01725	SlogP: 4.89574	Reactive groups: 0

Topological Properties
Globularity: 0.0344705	Sterimol/B1: 2.55913	Sterimol/B2: 4.25479	Sterimol/B3: 4.77572
Sterimol/B4: 5.11043	Sterimol/L: 19.1184

Surface and Volume Properties
Accessible surface: 607.616	Positive charged surface: 353.056	Negative charged surface: 244.619	Volume: 331
Hydrophobic surface: 548.696	Hydrophilic surface: 58.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.