MMsINC Database Search


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MMsINC code: MMs02814724

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(c1cc(ccc1)C)c1ccc(NCc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H19N3O/c1-15-5-4-6-18(13-15)25-17-11-9-16(10-12-17)22-14-21-23-19-7-2-3-8-20(19)24-21/h2-13,22H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1753 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.45739	SlogP: 5.54212	Reactive groups: 0

Topological Properties
Globularity: 0.0268051	Sterimol/B1: 3.26014	Sterimol/B2: 3.5333	Sterimol/B3: 4.00556
Sterimol/B4: 4.26764	Sterimol/L: 21.1289

Surface and Volume Properties
Accessible surface: 621.367	Positive charged surface: 374.407	Negative charged surface: 246.961	Volume: 330.5
Hydrophobic surface: 552.899	Hydrophilic surface: 68.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.