MMsINC Database Search


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MMsINC code: MMs02613580

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NC1CCCCC1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1674 kcal/mol

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

Topological Properties
Globularity: 0.0410297	Sterimol/B1: 3.27932	Sterimol/B2: 3.32948	Sterimol/B3: 3.65351
Sterimol/B4: 10.2905	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 605.893	Positive charged surface: 436.034	Negative charged surface: 164.323	Volume: 332.875
Hydrophobic surface: 526.599	Hydrophilic surface: 79.294

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.