MMsINC Database Search


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MMsINC code: MMs02230290

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

OC(C[NH+](CC)CC)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C20H23NO/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/h5-13,20,22H,3-4,14H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6479 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -5.43958	SlogP: 3.0466	Reactive groups: 0

Topological Properties
Globularity: 0.068673	Sterimol/B1: 2.80452	Sterimol/B2: 3.10051	Sterimol/B3: 4.62258
Sterimol/B4: 8.68285	Sterimol/L: 14.8827

Surface and Volume Properties
Accessible surface: 562.522	Positive charged surface: 352.804	Negative charged surface: 187.185	Volume: 318
Hydrophobic surface: 478.628	Hydrophilic surface: 83.894

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

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Parent related molecule:

MMs02230289
NCID-ZINC01569700