MMsINC Database Search


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MMsINC code: MMs01787158

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1ccccc1N1C(=O)C2(N(CCc3c2[nH]c2c3cc(OC)cc2)C1=O)C

InChI:

InChI=1/C22H21N3O4/c1-22-19-14(15-12-13(28-2)8-9-16(15)23-19)10-11-24(22)21(27)25(20(22)26)17-6-4-5-7-18(17)29-3/h4-9,12,23H,10-11H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.998 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.57492	SlogP: 3.73667	Reactive groups: 0

Topological Properties
Globularity: 0.103284	Sterimol/B1: 2.44568	Sterimol/B2: 2.76192	Sterimol/B3: 5.65675
Sterimol/B4: 7.72675	Sterimol/L: 18.2492

Surface and Volume Properties
Accessible surface: 630.816	Positive charged surface: 428.091	Negative charged surface: 197.311	Volume: 362.625
Hydrophobic surface: 531.861	Hydrophilic surface: 98.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.