MMsINC Database Search


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MMsINC code: MMs01135134

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCC(CC2)C)-c2ccccc2)CC1)C

InChI:

InChI=1/C21H26N4O/c1-15-8-11-24(12-9-15)21-18-14-25(16(2)26)13-10-19(18)22-20(23-21)17-6-4-3-5-7-17/h3-7,15H,8-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3074 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.86573	SlogP: 3.55087	Reactive groups: 0

Topological Properties
Globularity: 0.0913387	Sterimol/B1: 2.43164	Sterimol/B2: 3.59963	Sterimol/B3: 3.68392
Sterimol/B4: 11.2344	Sterimol/L: 15.0994

Surface and Volume Properties
Accessible surface: 617.92	Positive charged surface: 431.912	Negative charged surface: 180.904	Volume: 354
Hydrophobic surface: 529.882	Hydrophilic surface: 88.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.