MMsINC Database Search


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MMsINC code: MMs00418023

Type: Neutral
Formula: C₁₅H₂₉N₃O

SMILES:

O=C(NC(C)C)CN1CCC(N2CCCCC2)CC1

InChI:

InChI=1/C15H29N3O/c1-13(2)16-15(19)12-17-10-6-14(7-11-17)18-8-4-3-5-9-18/h13-14H,3-12H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9329 kcal/mol

Physical Properties
Molecular Weight: 267.417 g/mol	logS: -1.51984	SlogP: 1.4613	Reactive groups: 0

Topological Properties
Globularity: 0.0514777	Sterimol/B1: 2.57697	Sterimol/B2: 3.49391	Sterimol/B3: 4.47114
Sterimol/B4: 4.9708	Sterimol/L: 17.3341

Surface and Volume Properties
Accessible surface: 551.196	Positive charged surface: 458.328	Negative charged surface: 92.8684	Volume: 290.125
Hydrophobic surface: 472.693	Hydrophilic surface: 78.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00418024
ASINEX-ZINC04968982