MMsINC Database Search


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MMsINC code: MMs02697108

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(CCC)c1Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C18H21N3/c1-4-11-21-17-8-6-5-7-16(17)20-18(21)19-15-10-9-13(2)14(3)12-15/h5-10,12H,4,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9317 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.39747	SlogP: 5.07314	Reactive groups: 0

Topological Properties
Globularity: 0.0623492	Sterimol/B1: 2.24029	Sterimol/B2: 2.89646	Sterimol/B3: 4.03064
Sterimol/B4: 9.61745	Sterimol/L: 14.2858

Surface and Volume Properties
Accessible surface: 555.431	Positive charged surface: 348.974	Negative charged surface: 206.457	Volume: 296.625
Hydrophobic surface: 503.756	Hydrophilic surface: 51.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.