MMsINC Database Search


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MMsINC code: MMs01228013

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C1N(N(C)C(C)=C1C[NH+](Cc1ccccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7542 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.63241	SlogP: 2.1353	Reactive groups: 0

Topological Properties
Globularity: 0.055355	Sterimol/B1: 2.18094	Sterimol/B2: 3.19298	Sterimol/B3: 3.92844
Sterimol/B4: 7.96337	Sterimol/L: 18.013

Surface and Volume Properties
Accessible surface: 604.622	Positive charged surface: 400.294	Negative charged surface: 204.329	Volume: 342.375
Hydrophobic surface: 552.38	Hydrophilic surface: 52.242

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

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Parent related molecule:

MMs01228012
ENAMINE-ZINC00279421