MMsINC Database Search


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MMsINC code: MMs03310801

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

OC(C[NH+](CC)CC)c1cc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C20H23NO/c1-3-21(4-2)14-20(22)17-11-12-19-16(13-17)10-9-15-7-5-6-8-18(15)19/h5-13,20,22H,3-4,14H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.505 kcal/mol

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

Topological Properties
Globularity: 0.0393685	Sterimol/B1: 2.49889	Sterimol/B2: 2.80533	Sterimol/B3: 4.73673
Sterimol/B4: 5.97577	Sterimol/L: 17.5252

Surface and Volume Properties
Accessible surface: 573.29	Positive charged surface: 361.68	Negative charged surface: 190.857	Volume: 320.25
Hydrophobic surface: 482.135	Hydrophilic surface: 91.155

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:

MMs03310800
PUBCHEM-ZINC05573203