MMsINC Database Search


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MMsINC code: MMs01946062

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O=C1N(C(=O)CC1NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H21N3O3/c1-14(26)15-6-8-17(9-7-15)25-21(27)12-20(22(25)28)23-11-10-16-13-24-19-5-3-2-4-18(16)19/h2-9,13,20,23-24H,10-12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7595 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.09753	SlogP: 2.83467	Reactive groups: 0

Topological Properties
Globularity: 0.0471812	Sterimol/B1: 2.71759	Sterimol/B2: 2.90804	Sterimol/B3: 4.56407
Sterimol/B4: 7.14541	Sterimol/L: 20.131

Surface and Volume Properties
Accessible surface: 657.851	Positive charged surface: 380.088	Negative charged surface: 272.955	Volume: 359.75
Hydrophobic surface: 485.442	Hydrophilic surface: 172.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.