MMsINC Database Search


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MMsINC code: MMs01180541

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C25H22N2O/c1-19(21-12-6-3-7-13-21)27(18-20-10-4-2-5-11-20)25(28)24-17-16-22-14-8-9-15-23(22)26-24/h2-17,19H,18H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.324 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.02949	SlogP: 6.0003	Reactive groups: 0

Topological Properties
Globularity: 0.205753	Sterimol/B1: 2.43514	Sterimol/B2: 3.22138	Sterimol/B3: 6.48738
Sterimol/B4: 7.16302	Sterimol/L: 15.5088

Surface and Volume Properties
Accessible surface: 576.957	Positive charged surface: 333.607	Negative charged surface: 239.467	Volume: 369.75
Hydrophobic surface: 518.908	Hydrophilic surface: 58.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.