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MMsINC code: MMs00571983

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(NC(=O)c2n(c3c(c2)cccc3)C)cc1

InChI:

InChI=1/C21H23N3O2/c1-23-19-5-3-2-4-17(19)14-20(23)21(25)22-18-8-6-16(7-9-18)15-24-10-12-26-13-11-24/h2-9,14H,10-13,15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8641 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.83024	SlogP: 2.4713	Reactive groups: 0

Topological Properties
Globularity: 0.0342216	Sterimol/B1: 1.969	Sterimol/B2: 3.46244	Sterimol/B3: 4.05707
Sterimol/B4: 6.98085	Sterimol/L: 20.6974

Surface and Volume Properties
Accessible surface: 635.957	Positive charged surface: 447.358	Negative charged surface: 183.413	Volume: 355.125
Hydrophobic surface: 561.854	Hydrophilic surface: 74.103

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:

MMs00571982
CHEMBLOCK-ZINC04709648