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MMsINC code: MMs01816221

Type: Tautomer
Formula: C₁₈H₂₁N₅

SMILES:

n1c(nc2c(cccc2)c1NCCCN(C)C)-c1ccncc1

InChI:

InChI=1/C18H21N5/c1-23(2)13-5-10-20-18-15-6-3-4-7-16(15)21-17(22-18)14-8-11-19-12-9-14/h3-4,6-9,11-12H,5,10,13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3747 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -3.76932	SlogP: 3.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0216372	Sterimol/B1: 2.33307	Sterimol/B2: 3.91473	Sterimol/B3: 6.16903
Sterimol/B4: 7.2972	Sterimol/L: 16.0468

Surface and Volume Properties
Accessible surface: 593.119	Positive charged surface: 446.73	Negative charged surface: 135.035	Volume: 315.875
Hydrophobic surface: 529.531	Hydrophilic surface: 63.588

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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Parent related molecule:

MMs01816220
IBS-ZINC02255247