MMsINC Database Search


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MMsINC code: MMs00331314

Type: Neutral
Formula: C₁₁H₁₉N₃

SMILES:

n1ccn(CCC2CCNCC2)c1C

InChI:

InChI=1/C11H19N3/c1-10-13-7-9-14(10)8-4-11-2-5-12-6-3-11/h7,9,11-12H,2-6,8H2,1H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7669 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -0.47282	SlogP: 1.84762	Reactive groups: 0

Topological Properties
Globularity: 0.108996	Sterimol/B1: 2.20729	Sterimol/B2: 2.7152	Sterimol/B3: 3.91332
Sterimol/B4: 5.84686	Sterimol/L: 12.8428

Surface and Volume Properties
Accessible surface: 423.006	Positive charged surface: 343.242	Negative charged surface: 79.7642	Volume: 210.75
Hydrophobic surface: 359.303	Hydrophilic surface: 63.703

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

MMs00331316
ASINEX-ZINC04386665