MMsINC Database Search


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MMsINC code: MMs02828778

Type: Neutral
Formula: C₁₈H₂₉N₃O₂

SMILES:

O(CCCNC(=O)NCC)c1cc(ccc1)CN1CCCCC1

InChI:

InChI=1/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1251 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -2.60363	SlogP: 3.0269	Reactive groups: 1

Topological Properties
Globularity: 0.0251825	Sterimol/B1: 3.00874	Sterimol/B2: 3.34978	Sterimol/B3: 3.65771
Sterimol/B4: 6.84798	Sterimol/L: 21.916

Surface and Volume Properties
Accessible surface: 655.398	Positive charged surface: 514.006	Negative charged surface: 141.392	Volume: 335.5
Hydrophobic surface: 547.996	Hydrophilic surface: 107.402

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02828779
PUBCHEM-ZINC01889603