MMsINC Database Search


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MMsINC code: MMs03699128

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O1C(CCC1n1c2ncnc(N(CC)CC)c2nc1)CO

InChI:

InChI=1/C14H21N5O2/c1-3-18(4-2)13-12-14(16-8-15-13)19(9-17-12)11-6-5-10(7-20)21-11/h8-11,20H,3-7H2,1-2H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.214 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -2.63225	SlogP: 1.4379	Reactive groups: 0

Topological Properties
Globularity: 0.10196	Sterimol/B1: 2.20883	Sterimol/B2: 3.88898	Sterimol/B3: 4.89284
Sterimol/B4: 5.82861	Sterimol/L: 15.2461

Surface and Volume Properties
Accessible surface: 547.425	Positive charged surface: 438.922	Negative charged surface: 108.503	Volume: 283.5
Hydrophobic surface: 371.394	Hydrophilic surface: 176.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.