MMsINC Database Search


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MMsINC code: MMs02806574

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n1cnc2n(cc(c2c1N1CCC(CC1)C)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H26N4/c1-18-8-10-21(11-9-18)29-16-22(20-6-4-3-5-7-20)23-24(26-17-27-25(23)29)28-14-12-19(2)13-15-28/h3-11,16-17,19H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.207 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -7.94091	SlogP: 5.63222	Reactive groups: 0

Topological Properties
Globularity: 0.0620381	Sterimol/B1: 3.54886	Sterimol/B2: 3.70731	Sterimol/B3: 5.53569
Sterimol/B4: 6.13425	Sterimol/L: 18.473

Surface and Volume Properties
Accessible surface: 648.426	Positive charged surface: 439.988	Negative charged surface: 204.949	Volume: 395
Hydrophobic surface: 562.859	Hydrophilic surface: 85.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.