MMsINC Database Search


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MMsINC code: MMs00734126

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cc(cc2)C)C(CC)CC

InChI:

InChI=1/C20H23N3O/c1-4-14(5-2)20(24)21-16-8-6-7-15(12-16)19-22-17-10-9-13(3)11-18(17)23-19/h6-12,14H,4-5H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2177 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -6.60759	SlogP: 4.91302	Reactive groups: 0

Topological Properties
Globularity: 0.0166105	Sterimol/B1: 2.8233	Sterimol/B2: 3.01997	Sterimol/B3: 4.85316
Sterimol/B4: 7.22467	Sterimol/L: 17.8674

Surface and Volume Properties
Accessible surface: 620.179	Positive charged surface: 391.281	Negative charged surface: 228.898	Volume: 331.25
Hydrophobic surface: 512.419	Hydrophilic surface: 107.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.