MMsINC Database Search


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MMsINC code: MMs01859355

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1c2c(cccc2N)ccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C25H22N4O2/c1-15-7-4-10-17(13-15)23-22-20(27(2)25(31)28(3)24(22)30)14-29(23)19-12-6-9-16-8-5-11-18(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)=127.58 kcal/mol

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

Topological Properties
Globularity: 0.175595	Sterimol/B1: 2.29867	Sterimol/B2: 4.20467	Sterimol/B3: 4.63387
Sterimol/B4: 11.1939	Sterimol/L: 15.1651

Surface and Volume Properties
Accessible surface: 643.667	Positive charged surface: 425.564	Negative charged surface: 212.412	Volume: 394.875
Hydrophobic surface: 556.084	Hydrophilic surface: 87.583

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.