MMsINC Database Search


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MMsINC code: MMs02553065

Type: Neutral
Formula: C₁₁H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)C)C1NCCCC1

InChI:

InChI=1/C11H21N3O/c1-13-6-8-14(9-7-13)11(15)10-4-2-3-5-12-10/h10,12H,2-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2133 kcal/mol

Physical Properties
Molecular Weight: 211.309 g/mol	logS: -0.22494	SlogP: -0.0975	Reactive groups: 0

Topological Properties
Globularity: 0.0870776	Sterimol/B1: 2.81497	Sterimol/B2: 3.13186	Sterimol/B3: 3.70788
Sterimol/B4: 5.14581	Sterimol/L: 13.3579

Surface and Volume Properties
Accessible surface: 432.6	Positive charged surface: 379.113	Negative charged surface: 53.4864	Volume: 222.75
Hydrophobic surface: 378.041	Hydrophilic surface: 54.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02553066
OAKWOOD-ZINC04312783