MMsINC Database Search


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MMsINC code: MMs00854961

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N1CCCCC1)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.906 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.68004	SlogP: 3.42264	Reactive groups: 0

Topological Properties
Globularity: 0.03038	Sterimol/B1: 2.90333	Sterimol/B2: 3.13431	Sterimol/B3: 4.53788
Sterimol/B4: 4.92958	Sterimol/L: 17.2952

Surface and Volume Properties
Accessible surface: 558.931	Positive charged surface: 407.417	Negative charged surface: 148.336	Volume: 307.125
Hydrophobic surface: 487.409	Hydrophilic surface: 71.522

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.