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MMsINC code: MMs01258734

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O=C(NC(=O)NCc1ccccc1)C[NH+]1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C21H23N3O2/c25-20(23-21(26)22-15-17-7-3-1-4-8-17)16-24-13-11-19(12-14-24)18-9-5-2-6-10-18/h1-11H,12-16H2,(H2,22,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8544 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.94711	SlogP: 1.651	Reactive groups: 0

Topological Properties
Globularity: 0.0329392	Sterimol/B1: 2.7425	Sterimol/B2: 3.72535	Sterimol/B3: 4.34929
Sterimol/B4: 5.1171	Sterimol/L: 22.4417

Surface and Volume Properties
Accessible surface: 674.746	Positive charged surface: 434.072	Negative charged surface: 240.674	Volume: 360
Hydrophobic surface: 536.16	Hydrophilic surface: 138.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01258733
ENAMINE-ZINC02625965