MMsINC Database Search


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MMsINC code: MMs00724010

Type: Neutral
Formula: C₂₅H₂₅N₃

SMILES:

N(=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)/c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C25H25N3/c1-25(2)22-11-7-8-12-23(22)28(3)24(25)17-18-26-19-13-15-21(16-14-19)27-20-9-5-4-6-10-20/h4-18,27H,1-3H3/b24-17+,26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.599 kcal/mol

Physical Properties
Molecular Weight: 367.496 g/mol	logS: -6.04257	SlogP: 6.444	Reactive groups: 0

Topological Properties
Globularity: 0.054739	Sterimol/B1: 3.45053	Sterimol/B2: 3.82189	Sterimol/B3: 4.39486
Sterimol/B4: 6.6206	Sterimol/L: 19.8349

Surface and Volume Properties
Accessible surface: 667.476	Positive charged surface: 405.589	Negative charged surface: 261.886	Volume: 383.875
Hydrophobic surface: 599.31	Hydrophilic surface: 68.166

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

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Ions/Tautomers related molecules: no related molecules available.