MMsINC Database Search


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MMsINC code: MMs01302480

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2cc(N(C)C)ccc2)c(NCC)cc1)CC

InChI:

InChI=1/C20H25N3O3/c1-5-21-17-11-10-15(20(25)26-6-2)13-18(17)22-19(24)14-8-7-9-16(12-14)23(3)4/h7-13,21H,5-6H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.136 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.11489	SlogP: 3.6134	Reactive groups: 0

Topological Properties
Globularity: 0.0234511	Sterimol/B1: 2.36371	Sterimol/B2: 2.73957	Sterimol/B3: 3.56206
Sterimol/B4: 11.3248	Sterimol/L: 18.229

Surface and Volume Properties
Accessible surface: 670.593	Positive charged surface: 484.283	Negative charged surface: 186.31	Volume: 356.25
Hydrophobic surface: 541.456	Hydrophilic surface: 129.137

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