MMsINC Database Search


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MMsINC code: MMs01751974

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N1CCCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C18H21N5/c1-14-7-6-8-15(11-14)23-18-16(12-21-23)17(19-13-20-18)22-9-4-2-3-5-10-22/h6-8,11-13H,2-5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.65 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.72134	SlogP: 3.50432	Reactive groups: 0

Topological Properties
Globularity: 0.0304151	Sterimol/B1: 2.44435	Sterimol/B2: 2.70285	Sterimol/B3: 3.63128
Sterimol/B4: 7.03522	Sterimol/L: 17.0156

Surface and Volume Properties
Accessible surface: 550.767	Positive charged surface: 391.756	Negative charged surface: 155.147	Volume: 307
Hydrophobic surface: 477.869	Hydrophilic surface: 72.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.