MMsINC Database Search


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MMsINC code: MMs02402631

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OCC[NH+](CC1C(C1c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H25NO/c1-2-21(13-14-22)15-18-19(16-9-5-3-6-10-16)20(18)17-11-7-4-8-12-17/h3-12,18-20,22H,2,13-15H2,1H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6778 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.22174	SlogP: 2.0809	Reactive groups: 0

Topological Properties
Globularity: 0.11456	Sterimol/B1: 2.68835	Sterimol/B2: 4.18293	Sterimol/B3: 6.46496
Sterimol/B4: 6.80965	Sterimol/L: 13.8864

Surface and Volume Properties
Accessible surface: 572.64	Positive charged surface: 392.905	Negative charged surface: 179.735	Volume: 334
Hydrophobic surface: 501.411	Hydrophilic surface: 71.229

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02402630
NCID-ZINC04771437