MMsINC Database Search


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MMsINC code: MMs02004480

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O=C(C(=O)Nc1ccccc1)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C22H21N3O3/c26-20(24-12-6-7-13-24)15-25-14-18(17-10-4-5-11-19(17)25)21(27)22(28)23-16-8-2-1-3-9-16/h1-5,8-11,14H,6-7,12-13,15H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.899 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.48909	SlogP: 3.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0375746	Sterimol/B1: 2.58056	Sterimol/B2: 3.29844	Sterimol/B3: 3.42656
Sterimol/B4: 10.3727	Sterimol/L: 17.9151

Surface and Volume Properties
Accessible surface: 656.674	Positive charged surface: 407.625	Negative charged surface: 244.212	Volume: 362.875
Hydrophobic surface: 551.85	Hydrophilic surface: 104.824

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.