MMsINC Database Search


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MMsINC code: MMs00784007

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccc(cc1)C)CCc1ccccc1

InChI:

InChI=1/C21H26N2O/c1-18-7-9-20(10-8-18)17-22-13-15-23(16-14-22)21(24)12-11-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6047 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.63257	SlogP: 2.12129	Reactive groups: 0

Topological Properties
Globularity: 0.0619034	Sterimol/B1: 2.46287	Sterimol/B2: 3.03606	Sterimol/B3: 4.38962
Sterimol/B4: 8.122	Sterimol/L: 18.3911

Surface and Volume Properties
Accessible surface: 643.57	Positive charged surface: 439.765	Negative charged surface: 203.805	Volume: 351.75
Hydrophobic surface: 591.602	Hydrophilic surface: 51.968

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

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:

MMs00784006
CHEMBRIDGE-ZINC04750585