MMsINC Database Search


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MMsINC code: MMs01188341

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(NCC)c1cnn(c1CCC)-c1cc(ccc1)C

InChI:

InChI=1/C16H21N3O/c1-4-7-15-14(16(20)17-5-2)11-18-19(15)13-9-6-8-12(3)10-13/h6,8-11H,4-5,7H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4781 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.51643	SlogP: 2.88289	Reactive groups: 0

Topological Properties
Globularity: 0.0686016	Sterimol/B1: 1.969	Sterimol/B2: 2.61209	Sterimol/B3: 4.61062
Sterimol/B4: 7.93434	Sterimol/L: 16.4993

Surface and Volume Properties
Accessible surface: 543.193	Positive charged surface: 371.015	Negative charged surface: 172.178	Volume: 286.125
Hydrophobic surface: 445.519	Hydrophilic surface: 97.674

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.