MMsINC Database Search


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MMsINC code: MMs00266552

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(N1c2c(cccc2C)C(Nc2ccccc2C)CC1C)c1ccccc1

InChI:

InChI=1/C25H26N2O/c1-17-10-7-8-15-22(17)26-23-16-19(3)27(24-18(2)11-9-14-21(23)24)25(28)20-12-5-4-6-13-20/h4-15,19,23,26H,16H2,1-3H3/t19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.091 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -5.812	SlogP: 5.99114	Reactive groups: 0

Topological Properties
Globularity: 0.169618	Sterimol/B1: 2.22752	Sterimol/B2: 4.5757	Sterimol/B3: 6.43417
Sterimol/B4: 7.73487	Sterimol/L: 15.499

Surface and Volume Properties
Accessible surface: 625.632	Positive charged surface: 366.387	Negative charged surface: 259.245	Volume: 376.75
Hydrophobic surface: 597.303	Hydrophilic surface: 28.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.