MMsINC Database Search


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MMsINC code: MMs03254854

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

Oc1c2cc(N(C)C)ccc2nc(C)c1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C20H23N3O/c1-14-18(13-21-12-15-7-5-4-6-8-15)20(24)17-11-16(23(2)3)9-10-19(17)22-14/h4-11,21H,12-13H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.037 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.33628	SlogP: 3.11122	Reactive groups: 0

Topological Properties
Globularity: 0.0444475	Sterimol/B1: 2.23636	Sterimol/B2: 3.44927	Sterimol/B3: 3.56862
Sterimol/B4: 9.8615	Sterimol/L: 16.27

Surface and Volume Properties
Accessible surface: 615.666	Positive charged surface: 446.706	Negative charged surface: 163.382	Volume: 336.75
Hydrophobic surface: 554.873	Hydrophilic surface: 60.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03254853
PUBCHEM-ZINC05386071