MMsINC Database Search


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MMsINC code: MMs01751329

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n1c(c2CCCCc2nc1Nc1nc(c2c(n1)cc(cc2)C)C)C

InChI:

InChI=1/C19H21N5/c1-11-8-9-15-13(3)21-19(23-17(15)10-11)24-18-20-12(2)14-6-4-5-7-16(14)22-18/h8-10H,4-7H2,1-3H3,(H,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0106 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -6.05059	SlogP: 3.9674	Reactive groups: 0

Topological Properties
Globularity: 0.0135667	Sterimol/B1: 2.9442	Sterimol/B2: 2.96366	Sterimol/B3: 2.97339
Sterimol/B4: 6.07134	Sterimol/L: 17.9186

Surface and Volume Properties
Accessible surface: 573.39	Positive charged surface: 396.427	Negative charged surface: 171.652	Volume: 320
Hydrophobic surface: 487.581	Hydrophilic surface: 85.809

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: no related molecules available.