MMsINC Database Search


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MMsINC code: MMs01803912

Type: Tautomer
Formula: C₁₆H₂₁N₅

SMILES:

[nH]1c2c(ncnc2NCCCN(C)C)c2cc(ccc12)C

InChI:

InChI=1/C16H21N5/c1-11-5-6-13-12(9-11)14-15(20-13)16(19-10-18-14)17-7-4-8-21(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9493 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -3.07442	SlogP: 2.78312	Reactive groups: 0

Topological Properties
Globularity: 0.0155656	Sterimol/B1: 3.00132	Sterimol/B2: 3.15158	Sterimol/B3: 4.31595
Sterimol/B4: 5.77833	Sterimol/L: 18.8113

Surface and Volume Properties
Accessible surface: 573.462	Positive charged surface: 442.294	Negative charged surface: 125.539	Volume: 292.625
Hydrophobic surface: 465.008	Hydrophilic surface: 108.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01803911
IBS-ZINC02210563