MMsINC Database Search


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MMsINC code: MMs02613840

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(nc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C25H22N4O/c30-25(28-13-12-20-8-4-5-9-22(20)17-28)21-10-11-24(26-14-21)23-15-27-29(18-23)16-19-6-2-1-3-7-19/h1-11,14-15,18H,12-13,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.93 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -4.61178	SlogP: 4.72467	Reactive groups: 0

Topological Properties
Globularity: 0.047731	Sterimol/B1: 2.4434	Sterimol/B2: 3.81994	Sterimol/B3: 4.75752
Sterimol/B4: 7.26803	Sterimol/L: 18.9541

Surface and Volume Properties
Accessible surface: 692.043	Positive charged surface: 427.988	Negative charged surface: 264.055	Volume: 389.25
Hydrophobic surface: 609.698	Hydrophilic surface: 82.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.