MMsINC Database Search


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MMsINC code: MMs01883509

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

o1c2c(nc(nc2N2CCC(CC2)C)CC)c2c1cccc2

InChI:

InChI=1/C18H21N3O/c1-3-15-19-16-13-6-4-5-7-14(13)22-17(16)18(20-15)21-10-8-12(2)9-11-21/h4-7,12H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7168 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -5.25065	SlogP: 4.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0522399	Sterimol/B1: 2.10339	Sterimol/B2: 2.57183	Sterimol/B3: 4.17481
Sterimol/B4: 10.0255	Sterimol/L: 15.5648

Surface and Volume Properties
Accessible surface: 557.62	Positive charged surface: 399.214	Negative charged surface: 153.15	Volume: 297.125
Hydrophobic surface: 468.577	Hydrophilic surface: 89.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.