MMsINC Database Search


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MMsINC code: MMs02696783

Type: Tautomer
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(C(CCC)C)c1Nc1ccccc1)cccc2

InChI:

InChI=1/C18H21N3/c1-3-9-14(2)21-17-13-8-7-12-16(17)20-18(21)19-15-10-5-4-6-11-15/h4-8,10-14H,3,9H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3544 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.29206	SlogP: 5.2365	Reactive groups: 0

Topological Properties
Globularity: 0.108898	Sterimol/B1: 2.21469	Sterimol/B2: 2.46487	Sterimol/B3: 5.35938
Sterimol/B4: 10.8554	Sterimol/L: 13.2396

Surface and Volume Properties
Accessible surface: 549.329	Positive charged surface: 333.148	Negative charged surface: 216.181	Volume: 296.125
Hydrophobic surface: 485.582	Hydrophilic surface: 63.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02696782
PUBCHEM-ZINC00513084