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MMsINC code: MMs01058909

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O=C(NCCN1CCN(CC1)C)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C21H26N6O/c1-16-24-19-4-3-9-22-20(19)27(16)18-7-5-17(6-8-18)21(28)23-10-11-26-14-12-25(2)13-15-26/h3-9H,10-15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.383 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -3.58441	SlogP: 1.70612	Reactive groups: 0

Topological Properties
Globularity: 0.0357478	Sterimol/B1: 2.13086	Sterimol/B2: 2.97814	Sterimol/B3: 4.55866
Sterimol/B4: 8.12135	Sterimol/L: 21.767

Surface and Volume Properties
Accessible surface: 686.531	Positive charged surface: 519.015	Negative charged surface: 167.516	Volume: 378.125
Hydrophobic surface: 604.283	Hydrophilic surface: 82.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01058910
CHEMDIV-ZINC06900702