MMsINC Database Search


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MMsINC code: MMs01286297

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NC(C)c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C21H25N3O2/c1-4-5-14-24-18-12-8-7-11-17(18)23-20(24)15(2)22-21(25)16-10-6-9-13-19(16)26-3/h6-13,15H,4-5,14H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6174 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.86623	SlogP: 4.6979	Reactive groups: 0

Topological Properties
Globularity: 0.0620648	Sterimol/B1: 2.44619	Sterimol/B2: 3.70333	Sterimol/B3: 3.97044
Sterimol/B4: 10.5254	Sterimol/L: 15.7044

Surface and Volume Properties
Accessible surface: 656.152	Positive charged surface: 433.954	Negative charged surface: 222.197	Volume: 360.75
Hydrophobic surface: 561.554	Hydrophilic surface: 94.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.