MMsINC Database Search


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MMsINC code: MMs00904336

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0748 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.97459	SlogP: 3.79874	Reactive groups: 0

Topological Properties
Globularity: 0.031372	Sterimol/B1: 2.78282	Sterimol/B2: 3.57522	Sterimol/B3: 4.43736
Sterimol/B4: 7.80003	Sterimol/L: 21.4374

Surface and Volume Properties
Accessible surface: 681.344	Positive charged surface: 467.374	Negative charged surface: 213.97	Volume: 357.625
Hydrophobic surface: 579.04	Hydrophilic surface: 102.304

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