MMsINC Database Search


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MMsINC code: MMs00866242

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.282 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -5.02119	SlogP: 4.2592	Reactive groups: 0

Topological Properties
Globularity: 0.121189	Sterimol/B1: 2.1233	Sterimol/B2: 5.34888	Sterimol/B3: 6.32198
Sterimol/B4: 7.82356	Sterimol/L: 16.9552

Surface and Volume Properties
Accessible surface: 661.215	Positive charged surface: 422.331	Negative charged surface: 228.266	Volume: 387.25
Hydrophobic surface: 588.046	Hydrophilic surface: 73.169

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: 1

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Ions/Tautomers related molecules: no related molecules available.