MMsINC Database Search


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MMsINC code: MMs00842974

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-15(16-8-4-2-5-9-16)21-19(24)14-23-20(25)13-12-18(22-23)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2516 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.14342	SlogP: 2.986	Reactive groups: 0

Topological Properties
Globularity: 0.0550815	Sterimol/B1: 2.30265	Sterimol/B2: 3.60964	Sterimol/B3: 5.28411
Sterimol/B4: 7.31334	Sterimol/L: 17.9045

Surface and Volume Properties
Accessible surface: 621.945	Positive charged surface: 371.663	Negative charged surface: 250.282	Volume: 333
Hydrophobic surface: 520.555	Hydrophilic surface: 101.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.