MMsINC Database Search


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MMsINC code: MMs01252832

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCC(C)C)Cc1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-14(2)12-21-19(24)18-16-10-6-7-11-17(16)20(25)23(22-18)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0791 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.75668	SlogP: 3.0853	Reactive groups: 0

Topological Properties
Globularity: 0.0836747	Sterimol/B1: 3.12291	Sterimol/B2: 4.34264	Sterimol/B3: 4.68799
Sterimol/B4: 8.65266	Sterimol/L: 14.4021

Surface and Volume Properties
Accessible surface: 590.902	Positive charged surface: 366.161	Negative charged surface: 224.741	Volume: 331.5
Hydrophobic surface: 470.926	Hydrophilic surface: 119.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.