MMsINC Database Search


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MMsINC code: MMs00877922

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2cc(NCc3ccc(cc3)C)ccc2n(c1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2901 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -4.26585	SlogP: 4.89962	Reactive groups: 0

Topological Properties
Globularity: 0.0366886	Sterimol/B1: 2.11564	Sterimol/B2: 3.37364	Sterimol/B3: 3.88206
Sterimol/B4: 6.12206	Sterimol/L: 18.9578

Surface and Volume Properties
Accessible surface: 572.315	Positive charged surface: 378.921	Negative charged surface: 193.394	Volume: 298.5
Hydrophobic surface: 502.792	Hydrophilic surface: 69.523

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.