MMsINC Database Search


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MMsINC code: MMs00820275

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

OCC1[NH+](CCCC1)Cc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C21H23NO/c23-15-18-9-5-6-12-22(18)14-21-19-10-3-1-7-16(19)13-17-8-2-4-11-20(17)21/h1-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0378 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -5.53931	SlogP: 3.1891	Reactive groups: 0

Topological Properties
Globularity: 0.179402	Sterimol/B1: 2.45484	Sterimol/B2: 3.66732	Sterimol/B3: 4.71828
Sterimol/B4: 9.83331	Sterimol/L: 13.0387

Surface and Volume Properties
Accessible surface: 538.444	Positive charged surface: 362.328	Negative charged surface: 161.747	Volume: 326.125
Hydrophobic surface: 497.434	Hydrophilic surface: 41.01

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:

MMs00820274
CHEMBRIDGE-ZINC04987197