MMsINC Database Search


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MMsINC code: MMs01813977

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1c2c(cccc2N)ccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H22N4O2/c1-15-10-12-17(13-11-15)23-22-20(27(2)25(31)28(3)24(22)30)14-29(23)19-9-5-7-16-6-4-8-18(26)21(16)19/h4-14H,26H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.367 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -6.35487	SlogP: 4.82992	Reactive groups: 0

Topological Properties
Globularity: 0.172321	Sterimol/B1: 2.10554	Sterimol/B2: 3.87132	Sterimol/B3: 5.40432
Sterimol/B4: 10.5211	Sterimol/L: 14.5257

Surface and Volume Properties
Accessible surface: 644.572	Positive charged surface: 427.042	Negative charged surface: 211.559	Volume: 391.25
Hydrophobic surface: 553.943	Hydrophilic surface: 90.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.