MMsINC Database Search


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MMsINC code: MMs00921128

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N(CCCC)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-2-3-14-25(17-10-6-4-7-11-17)20-19-15-24-26(21(19)23-16-22-20)18-12-8-5-9-13-18/h4-13,15-16H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.231 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.15956	SlogP: 4.7537	Reactive groups: 0

Topological Properties
Globularity: 0.0821525	Sterimol/B1: 2.237	Sterimol/B2: 3.98025	Sterimol/B3: 4.62522
Sterimol/B4: 9.93829	Sterimol/L: 16.7228

Surface and Volume Properties
Accessible surface: 626.053	Positive charged surface: 397.698	Negative charged surface: 226.936	Volume: 348
Hydrophobic surface: 545.167	Hydrophilic surface: 80.886

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.