MMsINC Database Search


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MMsINC code: MMs00068093

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)NC1CCCCC1)C

InChI:

InChI=1/C18H25N3O2/c1-11-8-14-15(9-12(11)2)21-18(23)16(20-14)10-17(22)19-13-6-4-3-5-7-13/h8-9,13,16,20H,3-7,10H2,1-2H3,(H,19,22)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6222 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -4.00574	SlogP: 2.87504	Reactive groups: 0

Topological Properties
Globularity: 0.063871	Sterimol/B1: 2.1055	Sterimol/B2: 2.72937	Sterimol/B3: 4.31737
Sterimol/B4: 8.96565	Sterimol/L: 16.6717

Surface and Volume Properties
Accessible surface: 587.232	Positive charged surface: 415.438	Negative charged surface: 171.794	Volume: 312.5
Hydrophobic surface: 469.918	Hydrophilic surface: 117.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.