MMsINC Database Search


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MMsINC code: MMs02392356

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccc(cc2)C)C1=N

InChI:

InChI=1/C21H23N3O2/c1-4-24(5-2)17-11-8-15-12-18(20(22)26-19(15)13-17)21(25)23-16-9-6-14(3)7-10-16/h6-13,22H,4-5H2,1-3H3,(H,23,25)/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.881 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.03353	SlogP: 4.23299	Reactive groups: 0

Topological Properties
Globularity: 0.0156998	Sterimol/B1: 2.26909	Sterimol/B2: 2.47354	Sterimol/B3: 3.52743
Sterimol/B4: 6.62804	Sterimol/L: 19.8828

Surface and Volume Properties
Accessible surface: 635.788	Positive charged surface: 409.356	Negative charged surface: 226.432	Volume: 350.25
Hydrophobic surface: 480.288	Hydrophilic surface: 155.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.