MMsINC Database Search


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MMsINC code: MMs01942248

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C17H19N5/c1-2-6-13(7-3-1)11-22-17-15(10-20-22)16(18-12-19-17)21-14-8-4-5-9-14/h1-3,6-7,10,12,14H,4-5,8-9,11H2,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4612 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.06051	SlogP: 3.4955	Reactive groups: 0

Topological Properties
Globularity: 0.0820883	Sterimol/B1: 2.34272	Sterimol/B2: 4.02579	Sterimol/B3: 4.90458
Sterimol/B4: 5.55919	Sterimol/L: 16.1159

Surface and Volume Properties
Accessible surface: 556.178	Positive charged surface: 402.816	Negative charged surface: 148	Volume: 294.75
Hydrophobic surface: 478.283	Hydrophilic surface: 77.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.