MMsINC Database Search


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MMsINC code: MMs00872378

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cccc(CNc2cc3ncn(c3cc2)CCC)c1O

InChI:

InChI=1/C18H21N3O2/c1-3-9-21-12-20-15-10-14(7-8-16(15)21)19-11-13-5-4-6-17(23-2)18(13)22/h4-8,10,12,19,22H,3,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.593 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.48036	SlogP: 4.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0587927	Sterimol/B1: 2.37306	Sterimol/B2: 4.01312	Sterimol/B3: 4.04886
Sterimol/B4: 5.9297	Sterimol/L: 18.7746

Surface and Volume Properties
Accessible surface: 591.041	Positive charged surface: 421.841	Negative charged surface: 169.199	Volume: 311.75
Hydrophobic surface: 474.803	Hydrophilic surface: 116.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.