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MMsINC code: MMs02193021

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O(C)c1cc2c(nc(nc2NCCN2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C21H24N4O/c1-26-17-9-10-19-18(15-17)21(22-11-14-25-12-5-6-13-25)24-20(23-19)16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5534 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.42845	SlogP: 3.8131	Reactive groups: 0

Topological Properties
Globularity: 0.025465	Sterimol/B1: 2.57441	Sterimol/B2: 3.04299	Sterimol/B3: 3.48799
Sterimol/B4: 13.3429	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 657.248	Positive charged surface: 463.114	Negative charged surface: 182.753	Volume: 351.625
Hydrophobic surface: 598.094	Hydrophilic surface: 59.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02193022
NANOSIN-ZINC00751752