MMsINC Database Search


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MMsINC code: MMs00054776

Type: Neutral
Formula: C₁₁H₂₁N₃O

SMILES:

O=C(N1CCCCC1)CN1CCNCC1

InChI:

InChI=1/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0502 kcal/mol

Physical Properties
Molecular Weight: 211.309 g/mol	logS: -0.22494	SlogP: -0.0959	Reactive groups: 0

Topological Properties
Globularity: 0.0752062	Sterimol/B1: 2.84306	Sterimol/B2: 3.42287	Sterimol/B3: 3.8101
Sterimol/B4: 3.84001	Sterimol/L: 13.3962

Surface and Volume Properties
Accessible surface: 439.791	Positive charged surface: 387.304	Negative charged surface: 52.4866	Volume: 222.125
Hydrophobic surface: 382.224	Hydrophilic surface: 57.567

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

MMs00054777
APOLLO-ZINC02572583