MMsINC Database Search


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MMsINC code: MMs02965723

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O=C1N(CCC(=O)N2CCC(=CC2)c2ccccc2)C(=O)Nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9653 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.09448	SlogP: 3.3803	Reactive groups: 0

Topological Properties
Globularity: 0.0608	Sterimol/B1: 2.90372	Sterimol/B2: 3.38566	Sterimol/B3: 3.72018
Sterimol/B4: 6.84788	Sterimol/L: 19.0233

Surface and Volume Properties
Accessible surface: 642.241	Positive charged surface: 400.079	Negative charged surface: 242.161	Volume: 360.5
Hydrophobic surface: 506.321	Hydrophilic surface: 135.92

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.