MMsINC Database Search


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MMsINC code: MMs02678903

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCC(=O)NC1CCCC1)c1[nH]c(cc1)-c1ccccc1

InChI:

InChI=1/C18H21N3O2/c22-17(20-14-8-4-5-9-14)12-19-18(23)16-11-10-15(21-16)13-6-2-1-3-7-13/h1-3,6-7,10-11,14,21H,4-5,8-9,12H2,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7286 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.65082	SlogP: 2.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0221649	Sterimol/B1: 2.72251	Sterimol/B2: 3.48916	Sterimol/B3: 3.50994
Sterimol/B4: 7.90412	Sterimol/L: 19.1087

Surface and Volume Properties
Accessible surface: 606.496	Positive charged surface: 370.709	Negative charged surface: 235.787	Volume: 312.375
Hydrophobic surface: 488.239	Hydrophilic surface: 118.257

Pharmacophoric Properties
Hydrogen bond donors: 3	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.