MMsINC Database Search


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MMsINC code: MMs00205711

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C22H27N3O3/c1-15-11-18-19(12-16(15)2)25(14-24-18)10-8-22(26)23-9-7-17-5-6-20(27-3)21(13-17)28-4/h5-6,11-14H,7-10H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2721 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -4.63105	SlogP: 3.68571	Reactive groups: 0

Topological Properties
Globularity: 0.0218515	Sterimol/B1: 2.65054	Sterimol/B2: 3.50102	Sterimol/B3: 4.06772
Sterimol/B4: 6.56695	Sterimol/L: 21.8842

Surface and Volume Properties
Accessible surface: 716.655	Positive charged surface: 525.885	Negative charged surface: 190.77	Volume: 384.5
Hydrophobic surface: 619.709	Hydrophilic surface: 96.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.