MMsINC Database Search


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MMsINC code: MMs00315363

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1N1CCC(CC1)C(=O)N

InChI:

InChI=1/C18H23N3O3/c19-17(23)14-7-9-20(10-8-14)15-12-16(22)21(18(15)24)11-6-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H2,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3311 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.38987	SlogP: 0.55387	Reactive groups: 0

Topological Properties
Globularity: 0.105212	Sterimol/B1: 3.42131	Sterimol/B2: 3.52457	Sterimol/B3: 3.73924
Sterimol/B4: 7.22075	Sterimol/L: 16.5003

Surface and Volume Properties
Accessible surface: 571.019	Positive charged surface: 368.335	Negative charged surface: 202.684	Volume: 319.75
Hydrophobic surface: 405.534	Hydrophilic surface: 165.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00315364
ASINEX-ZINC04177397