MMsINC Database Search


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MMsINC code: MMs00842976

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8377 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.29013	SlogP: 2.90432	Reactive groups: 0

Topological Properties
Globularity: 0.023549	Sterimol/B1: 2.51185	Sterimol/B2: 3.96373	Sterimol/B3: 4.65322
Sterimol/B4: 6.22809	Sterimol/L: 19.7835

Surface and Volume Properties
Accessible surface: 639.154	Positive charged surface: 393.761	Negative charged surface: 245.394	Volume: 335
Hydrophobic surface: 538.025	Hydrophilic surface: 101.129

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.