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MMsINC code: MMs02846096

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(NCCN(C)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C14H21N3O/c1-17(2)8-7-15-14(18)13-9-11-5-3-4-6-12(11)10-16-13/h3-6,13,16H,7-10H2,1-2H3,(H,15,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5881 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.37971	SlogP: 0.64507	Reactive groups: 0

Topological Properties
Globularity: 0.0509398	Sterimol/B1: 2.16487	Sterimol/B2: 4.06934	Sterimol/B3: 4.4912
Sterimol/B4: 4.74297	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 510.586	Positive charged surface: 394.963	Negative charged surface: 115.623	Volume: 257.375
Hydrophobic surface: 434.186	Hydrophilic surface: 76.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02846097
PUBCHEM-ZINC02005771