MMsINC Database Search


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MMsINC code: MMs00971525

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCCC)cccc2)C

InChI:

InChI=1/C18H21N3O2/c1-4-5-10-19-17(22)15-11-13-16(20(15)2)12-8-6-7-9-14(12)21(3)18(13)23/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3773 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.67904	SlogP: 3.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0107389	Sterimol/B1: 2.38549	Sterimol/B2: 2.52791	Sterimol/B3: 4.29789
Sterimol/B4: 5.64163	Sterimol/L: 18.6928

Surface and Volume Properties
Accessible surface: 569.967	Positive charged surface: 394.081	Negative charged surface: 175.887	Volume: 307.125
Hydrophobic surface: 456.612	Hydrophilic surface: 113.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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.