MMsINC Database Search


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MMsINC code: MMs02302976

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

OC(C[NH+](CC)CC)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C20H27NO/c1-3-21(4-2)14-20(22)19-13-15-9-5-6-10-16(15)17-11-7-8-12-18(17)19/h7-8,11-13,20,22H,3-6,9-10,14H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8537 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -5.43794	SlogP: 2.77214	Reactive groups: 0

Topological Properties
Globularity: 0.0589286	Sterimol/B1: 2.71058	Sterimol/B2: 2.99395	Sterimol/B3: 4.12321
Sterimol/B4: 8.54982	Sterimol/L: 15.1151

Surface and Volume Properties
Accessible surface: 569.972	Positive charged surface: 412.988	Negative charged surface: 147.541	Volume: 330
Hydrophobic surface: 482.255	Hydrophilic surface: 87.717

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

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:

MMs02302975
NCID-ZINC01666854