MMsINC Database Search


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MMsINC code: MMs02615773

Type: Neutral
Formula: C₁₉H₂₃N₃

SMILES:

n1cc(cnc1N1C2C(CCCC2)CCC1)-c1ccccc1

InChI:

InChI=1/C19H23N3/c1-2-7-15(8-3-1)17-13-20-19(21-14-17)22-12-6-10-16-9-4-5-11-18(16)22/h1-3,7-8,13-14,16,18H,4-6,9-12H2/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1735 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.14135	SlogP: 4.3026	Reactive groups: 0

Topological Properties
Globularity: 0.0836582	Sterimol/B1: 3.59225	Sterimol/B2: 4.04988	Sterimol/B3: 4.60918
Sterimol/B4: 5.42395	Sterimol/L: 16.3316

Surface and Volume Properties
Accessible surface: 544.564	Positive charged surface: 390.604	Negative charged surface: 143.43	Volume: 305.75
Hydrophobic surface: 521.223	Hydrophilic surface: 23.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.