MMsINC Database Search


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MMsINC code: MMs00870840

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

o1cccc1C(CC[NH2+]Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO/c1-17-9-11-19(12-10-17)20(21-8-5-15-23-21)13-14-22-16-18-6-3-2-4-7-18/h2-12,15,20,22H,13-14,16H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3984 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -5.00008	SlogP: 4.14002	Reactive groups: 0

Topological Properties
Globularity: 0.0876425	Sterimol/B1: 2.50362	Sterimol/B2: 3.1715	Sterimol/B3: 4.57101
Sterimol/B4: 9.48279	Sterimol/L: 17.5079

Surface and Volume Properties
Accessible surface: 633.16	Positive charged surface: 392.885	Negative charged surface: 240.275	Volume: 335.75
Hydrophobic surface: 601.207	Hydrophilic surface: 31.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00870839
CHEMDIV-ZINC02117753