MMsINC Database Search


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MMsINC code: MMs01148534

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O1N=C(CC1CN(Cc1cc(OC)ccc1)C(=O)CCC)c1ccc(OC)cc1

InChI:

InChI=1/C23H28N2O4/c1-4-6-23(26)25(15-17-7-5-8-20(13-17)28-3)16-21-14-22(24-29-21)18-9-11-19(27-2)12-10-18/h5,7-13,21H,4,6,14-16H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5052 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.60769	SlogP: 4.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0540997	Sterimol/B1: 2.4028	Sterimol/B2: 2.98918	Sterimol/B3: 4.4519
Sterimol/B4: 10.5763	Sterimol/L: 21.9513

Surface and Volume Properties
Accessible surface: 722.122	Positive charged surface: 505.749	Negative charged surface: 216.373	Volume: 397.375
Hydrophobic surface: 613.223	Hydrophilic surface: 108.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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.