MMsINC Database Search


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MMsINC code: MMs02241304

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1nnc(N2CCOCC2)c2[nH]c3c(c12)cccc3

InChI:

InChI=1/C18H21N5O2/c1-2-4-14-13(3-1)15-16(19-14)18(23-7-11-25-12-8-23)21-20-17(15)22-5-9-24-10-6-22/h1-4,19H,5-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.374 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.31644	SlogP: 1.7843	Reactive groups: 0

Topological Properties
Globularity: 0.0770906	Sterimol/B1: 3.40637	Sterimol/B2: 3.48191	Sterimol/B3: 3.79551
Sterimol/B4: 7.99148	Sterimol/L: 14.0325

Surface and Volume Properties
Accessible surface: 566.914	Positive charged surface: 425.582	Negative charged surface: 132.608	Volume: 319.125
Hydrophobic surface: 479.242	Hydrophilic surface: 87.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.