MMsINC Database Search


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MMsINC code: MMs00885350

Type: Neutral
Formula: C₂₅H₂₆N₄

SMILES:

n1cnc2n(cc(c2c1N1CCCCCC1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H26N4/c1-19-11-13-21(14-12-19)29-17-22(20-9-5-4-6-10-20)23-24(26-18-27-25(23)29)28-15-7-2-3-8-16-28/h4-6,9-14,17-18H,2-3,7-8,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.986 kcal/mol

Physical Properties
Molecular Weight: 382.511 g/mol	logS: -7.62746	SlogP: 5.77632	Reactive groups: 0

Topological Properties
Globularity: 0.074109	Sterimol/B1: 3.8317	Sterimol/B2: 4.04817	Sterimol/B3: 5.74374
Sterimol/B4: 5.85855	Sterimol/L: 17.3208

Surface and Volume Properties
Accessible surface: 631.835	Positive charged surface: 438.009	Negative charged surface: 190.307	Volume: 392.375
Hydrophobic surface: 566.032	Hydrophilic surface: 65.803

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.