MMsINC Database Search


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MMsINC code: MMs02610560

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NC1CCCCC1)-c1ncccc1

InChI:

InChI=1/C20H21N5/c1-2-6-16(7-3-1)23-19-14-18(17-8-4-5-11-22-17)24-20(25-19)15-9-12-21-13-10-15/h4-5,8-14,16H,1-3,6-7H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3488 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -4.39996	SlogP: 4.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0424028	Sterimol/B1: 3.29032	Sterimol/B2: 3.32719	Sterimol/B3: 3.6499
Sterimol/B4: 11.0039	Sterimol/L: 16.1074

Surface and Volume Properties
Accessible surface: 607.086	Positive charged surface: 439.857	Negative charged surface: 161.693	Volume: 333
Hydrophobic surface: 526.303	Hydrophilic surface: 80.783

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.