MMsINC Database Search


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MMsINC code: MMs00768755

Type: Ionized
Formula: C₂₄H₂₆N₃O+

SMILES:

O=C(Nc1ccccc1)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25N3O/c28-24(25-22-14-8-3-9-15-22)27-18-16-26(17-19-27)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2834 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -4.88034	SlogP: 3.3041	Reactive groups: 0

Topological Properties
Globularity: 0.0793261	Sterimol/B1: 2.46937	Sterimol/B2: 3.79661	Sterimol/B3: 3.8162
Sterimol/B4: 9.34678	Sterimol/L: 18.0166

Surface and Volume Properties
Accessible surface: 665.209	Positive charged surface: 421.615	Negative charged surface: 243.594	Volume: 389
Hydrophobic surface: 618.004	Hydrophilic surface: 47.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00768754
CHEMBRIDGE-ZINC04362987