MMsINC Database Search


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MMsINC code: MMs01176074

Type: Neutral
Formula: C₁₈H₂₇N₅

SMILES:

[nH]1cc(nc1-c1ccccc1)CNCCCN1CCN(CC1)C

InChI:

InChI=1/C18H27N5/c1-22-10-12-23(13-11-22)9-5-8-19-14-17-15-20-18(21-17)16-6-3-2-4-7-16/h2-4,6-7,15,19H,5,8-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7378 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -2.71457	SlogP: 2.0702	Reactive groups: 0

Topological Properties
Globularity: 0.0527883	Sterimol/B1: 2.57205	Sterimol/B2: 2.92638	Sterimol/B3: 4.70125
Sterimol/B4: 6.21248	Sterimol/L: 20.5693

Surface and Volume Properties
Accessible surface: 637.497	Positive charged surface: 508.326	Negative charged surface: 129.171	Volume: 331.5
Hydrophobic surface: 561.315	Hydrophilic surface: 76.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01176076
COMGENEX-ZINC06662965