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MMsINC code: MMs02209495

Type: Ionized
Formula: C₂₄H₃₀N₃O+

SMILES:

O1CCc2c(n(c3c2cc(cc3)C)CCN2CC[NH+](CC2)C)-c2c1cccc2

InChI:

InChI=1/C24H29N3O/c1-18-7-8-22-21(17-18)19-9-16-28-23-6-4-3-5-20(23)24(19)27(22)15-14-26-12-10-25(2)11-13-26/h3-8,17H,9-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.032 kcal/mol

Physical Properties
Molecular Weight: 376.524 g/mol	logS: -4.59237	SlogP: 2.64829	Reactive groups: 0

Topological Properties
Globularity: 0.0877469	Sterimol/B1: 2.36791	Sterimol/B2: 3.92316	Sterimol/B3: 3.93543
Sterimol/B4: 11.3499	Sterimol/L: 16.6358

Surface and Volume Properties
Accessible surface: 663.66	Positive charged surface: 510.773	Negative charged surface: 147.868	Volume: 395
Hydrophobic surface: 604.164	Hydrophilic surface: 59.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02209494
NANOSIN-ZINC04718290