MMsINC Database Search


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MMsINC code: MMs00451274

Type: Ionized
Formula: C₂₄H₃₄NO+

SMILES:

O1CCC(CC1(C)C)(Cc1ccccc1)CC[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3/p+1/t20-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6024 kcal/mol

Physical Properties
Molecular Weight: 352.542 g/mol	logS: -5.07312	SlogP: 4.61467	Reactive groups: 0

Topological Properties
Globularity: 0.152125	Sterimol/B1: 2.15241	Sterimol/B2: 6.27822	Sterimol/B3: 6.68957
Sterimol/B4: 6.85404	Sterimol/L: 14.9535

Surface and Volume Properties
Accessible surface: 648.842	Positive charged surface: 432.961	Negative charged surface: 215.881	Volume: 396.875
Hydrophobic surface: 580.885	Hydrophilic surface: 67.957

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

search links for this molecule:

Parent related molecule:

MMs00451273
AURORAFEINCHEMIE-ZINC02134465